CID 16076912

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[4-(2-pyridinyl)-2-pyrimidinyl]oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C31H39N7O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=CC(=N4)C5=CC=CC=N5)NC(=O)OC
InChI
InChI=1S/C31H39N7O8S/c1-6-18-16-31(18,27(41)37-47(43,44)20-10-11-20)36-25(39)23-15-19(17-38(23)26(40)24(30(2,3)4)35-29(42)45-5)46-28-33-14-12-22(34-28)21-9-7-8-13-32-21/h6-9,12-14,18-20,23-24H,1,10-11,15-17H2,2-5H3,(H,35,42)(H,36,39)(H,37,41)/t18-,19-,23+,24-,31-/m1/s1
InChIKey
FKUKQKFBNYYNLP-RZUILETGSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4-pyridin-2-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.25806 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.26534 240.9
[M+Na]+ 692.24728 239.8
[M-H]- 668.25078 248.2
[M+NH4]+ 687.29188 229.8
[M+K]+ 708.22122 236.4
[M+H-H2O]+ 652.25532 237.8
[M+HCOO]- 714.25626 246.2
[M+CH3COO]- 728.27191 269.4
[M+Na-2H]- 690.23273 239.2
[M]+ 669.25751 248.0
[M]- 669.25861 248.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.